Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
PubChem CID
254155
Structure
Molecular Formula
Synonyms
- 4,6-Dihydroxy-2,3-dimethylbenzaldehyde
- Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
- 2990-31-0
- 5-Methylorcylaldehyde
- 2,4-Dihydroxy-5,6-dimethylbenzaldehyde
Molecular Weight
166.17 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-25
Description
2,4-dihydroxy-5,6-dimethylbenzaldehyde is a dihydroxybenzaldehyde that is 2,4-dihydroxybenzaldehyde in which the hydrogens at positions 5 and 6 have been replaced by methyl groups. It has a role as a Penicillium metabolite.
Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl- has been reported in Penicillium citrinum with data available.
Chemical Structure Depiction
4,6-dihydroxy-2,3-dimethylbenzaldehyde
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C9H10O3/c1-5-6(2)8(11)3-9(12)7(5)4-10/h3-4,11-12H,1-2H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
LQIYIUJTJNQJTJ-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC1=C(C(=C(C=C1O)O)C=O)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C9H10O3
Computed by PubChem 2.2 (PubChem release 2021.10.14)
2990-31-0
- 4,6-Dihydroxy-2,3-dimethylbenzaldehyde
- Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-
- 2990-31-0
- 5-Methylorcylaldehyde
- 2,4-Dihydroxy-5,6-dimethylbenzaldehyde
- NSC77993
- .beta.-Resorcylaldehyde, 5,6-dimethyl-
- Benzaldehyde,4,6-dihydroxy-2,3-dimethyl-
- SCHEMBL10470456
- DTXSID50291789
- CHEBI:146173
- 5,6-dimethyl-beta-resorcylaldehyde
- .beta.-Resorcylaldehyde,6-dimethyl-
- NSC-77993
- 2,4-dihydroxy 5,6-dimethylbenzaldehyde
- Benzaldehyde,6-dihydroxy-2,3-dimethyl-
- 2,4-dihydroxy 5,6-dimethyl benzaldehyde
- 4,6-Dihydroxy-2,3-dimethylbenzaldehyde #
- DS-006479
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
166.17 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
166.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
166.062994177 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
57.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
169
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LQIYIUJTJNQJTJ-UHFFFAOYSA-N
The LOTUS Initiative for Open Natural Products Research: frozen dataset union wikidata (with metadata) | DOI:10.5281/zenodo.5794106
- ChEBI2,4-dihydroxy-5,6-dimethylbenzaldehydehttps://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:146173
- LOTUS - the natural products occurrence databaseLICENSEThe code for LOTUS is released under the GNU General Public License v3.0.https://lotus.nprod.net/Benzaldehyde, 4,6-dihydroxy-2,3-dimethyl-https://www.wikidata.org/wiki/Q82029848LOTUS Treehttps://lotus.naturalproducts.net/
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxBenzaldehyde, 4,6-dihydroxy-2,3-dimethyl-https://comptox.epa.gov/dashboard/DTXSID50291789CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzaldehyde, 4,6-dihydroxy-2,3-dimethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBaseBenzaldehyde, 4,6-dihydroxy-2,3-dimethyl-https://spectrabase.com/spectrum/I5WQ9cYttcG
- Rhea - Annotated Reactions DatabaseLICENSERhea has chosen to apply the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/). This means that you are free to copy, distribute, display and make commercial use of the database in all legislations, provided you credit (cite) Rhea.https://www.rhea-db.org/help/license-disclaimer
- Springer Nature
- WikidataBenzaldehyde, 4,6-dihydroxy-2,3-dimethyl-https://www.wikidata.org/wiki/Q82029848
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388719327https://pubchem.ncbi.nlm.nih.gov/substance/388719327
CONTENTS